A B3LYP and MP2(full) theoretical investigation into the strength of the C-NO2 bond upon the formation of the intermolecular hydrogen-bonding interaction between HF and the nitro group of nitrotriazole or its methyl derivatives

作者：Li, Bao-Hui; Shi, Wen-jing^*; Ren, Fu-de; Wang, Yong

来源：Journal of Molecular Modeling, 2013, 19(2): 511-519.

DOI：10.1007/s00894-012-1574-1

• Bond dissociation energy in C-NO2 bond
• MP2 (full)
• Intermolecular hydrogen bond

The changes of bond dissociation energy (BDE) in the C-NO2 bond and nitro group charge upon the formation of the intermolecular hydrogen-bonding interaction between HF and the nitro group of 14 kinds of nitrotriazoles or methyl derivatives were investigated using the B3LYP and MP2(full) methods with the 6-311++G**, 6-311++G(2df,2p) and aug-cc-pVTZ basis sets. The strength of the C-NO2 bond was enhanced and the charge of nitro group turned more negative in complex in comparison with those in isolated nitrotriazole molecule. The increment of the C-NO2 bond dissociation energies correlated well with the intermolecular H-bonding interaction energies. Electron density shifts analyses showed that the electron density shifted toward the C-NO2 bond upon complex formation, leading to the strengthened C-NO2 bond and the possibly reduced explosive sensitivity.

• 出版日期2013-2
• 单位中北大学; 山西医科大学